N-ethyl-3,5-dimethyl-N-propyl-1H-pyrazole-4-sulfonamide hydrochloride

• ChemBase ID: 262385
• Molecular Formular: C10H20ClN3O2S
• Molecular Mass: 281.8027
• Monoisotopic Mass: 281.09647558
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(CC)CCC.Cl
• Canonical SMILES: CCCN(S(=O)(=O)c1c(C)n[nH]c1C)CC.Cl
• InChI: InChI=1S/C10H19N3O2S.ClH/c1-5-7-13(6-2)16(14,15)10-8(3)11-12-9(10)4;/h5-7H2,1-4H3,(H,11,12);1H
• InChIKey: DZZNYEDDWLWMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3,5-dimethyl-N-propyl-1H-pyrazole-4-sulfonamide hydrochloride
• IUPAC Traditional name: N-ethyl-3,5-dimethyl-N-propyl-2H-pyrazole-4-sulfonamide hydrochloride
• Synonyms: N-ethyl-3,5-dimethyl-N-propyl-1H-pyrazole-4-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD12913147
• PubChem SID: 164318295
• PubChem CID: 45792054

CALCULATED PROPERTIES

• Acid pKa: 10.986054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89769983
• LogD (pH = 7.4): 0.8977703
• Log P: 0.8978825
• Molar Refractivity: 65.4591 cm^3
• Polarizability: 25.190872 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.961

Product Information

• Purity: 95%